Pyromyxone C
| Internal ID | 8753efba-628c-440e-86b8-4f5f5f6cf2b1 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (4R,6R,10S)-10-methyl-6-propan-2-yl-5-oxa-16-azapentacyclo[8.6.1.02,7.04,6.014,17]heptadeca-1,7,14(17)-triene-3,15-dione |
| SMILES (Canonical) | CC(C)C12C(O1)C(=O)C3=C4C5=C(CCCC5(CC=C23)C)C(=O)N4 |
| SMILES (Isomeric) | CC(C)[C@@]12[C@@H](O1)C(=O)C3=C4C5=C(CCC[C@]5(CC=C23)C)C(=O)N4 |
| InChI | InChI=1S/C19H21NO3/c1-9(2)19-11-6-8-18(3)7-4-5-10-13(18)14(20-17(10)22)12(11)15(21)16(19)23-19/h6,9,16H,4-5,7-8H2,1-3H3,(H,20,22)/t16-,18-,19+/m0/s1 |
| InChI Key | HMQZMPJIWRCDOL-YTQUADARSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H21NO3 |
| Molecular Weight | 311.40 g/mol |
| Exact Mass | 311.15214353 g/mol |
| Topological Polar Surface Area (TPSA) | 58.70 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.8331 | 83.31% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7369 | 73.69% |
| OATP2B1 inhibitior | - | 0.8578 | 85.78% |
| OATP1B1 inhibitior | + | 0.9009 | 90.09% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7751 | 77.51% |
| P-glycoprotein inhibitior | - | 0.8084 | 80.84% |
| P-glycoprotein substrate | - | 0.6219 | 62.19% |
| CYP3A4 substrate | + | 0.5981 | 59.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.9638 | 96.38% |
| CYP2C9 inhibition | - | 0.6703 | 67.03% |
| CYP2C19 inhibition | - | 0.6541 | 65.41% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.6227 | 62.27% |
| CYP2C8 inhibition | - | 0.7739 | 77.39% |
| CYP inhibitory promiscuity | - | 0.5535 | 55.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5279 | 52.79% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7417 | 74.17% |
| Skin corrosion | - | 0.9057 | 90.57% |
| Ames mutagenesis | - | 0.6064 | 60.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5769 | 57.69% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7981 | 79.81% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6659 | 66.59% |
| Acute Oral Toxicity (c) | III | 0.5392 | 53.92% |
| Estrogen receptor binding | + | 0.7155 | 71.55% |
| Androgen receptor binding | + | 0.6795 | 67.95% |
| Thyroid receptor binding | - | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | + | 0.5657 | 56.57% |
| PPAR gamma | + | 0.6097 | 60.97% |
| Honey bee toxicity | - | 0.7749 | 77.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL299 | P17252 | Protein kinase C alpha | 97.84% | 98.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.68% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.44% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.34% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.26% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 91.79% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.18% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.51% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.36% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.09% | 94.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.87% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.70% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.63% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.55% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.87% | 92.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.35% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146682434 |
| LOTUS | LTS0181108 |
| wikiData | Q105030648 |